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castep2shengbte

Castep2ShengBTE interface

castep_vca_scripts

Scripts for interacting with CASTEP input and output files for simulations that model solid solutions using the virtual crystal approximation (VCA).

castepy

Python routines to generate CASTEP input files and process output.

cgcnn

Crystal graph convolutional neural networks for predicting material properties.

chernnubmer

Using different methods to calculate Chern number for Haldane model with disorder

cmepy

chemical master equation solver

cmplx-roots-sg

General Complex Polynomial Root Solver and Its Further Optimization for Binary Microlenses. Authors: Jan Skowron and Andrew Gould

cnt-mosfet

code-for-blog

Code samples from my blog

comsol

comsol软件学习中的问题记录

conductance_kwant

Calculation of conductance of 1D nanowire. Coded in Python, import Kwant, import Adaptive

cp2k

Quantum chemistry and solid state physics software package

cp2k_tools

Codes for preparing/postprocessing CP2K input/output files

cql3d

The CQL3D Fokker-Planck code (zero-orbit-width); see www.compxco.com/cql3d.html

crazy-python

疯狂Python讲义

crest

Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package

datavisualization

Three interactive visualization websites, which can be found at:

deep-learning-books

Books for machine learning, deep learning, math, NLP, CV, RL, etc. 一些机器学习、深度学习等相关话题的书籍。

deeph-pack

Deep neural networks for density functional theory Hamiltonian.

deepmind-research

This repository contains implementations and illustrative code to accompany DeepMind publications

deeptb

DeePTB: A deep learning package for tight-binding approach with ab initio accuracy.

dft-book

A book on modeling materials using VASP, ase and vasp

dft-exercises

DENSITY FUNCTIONAL THEORY EXERCISES

dft_tools

Interface to DFT codes

dftbook

An introduction to DFT.

dftd4

A Generally Applicable Atomic-Charge Dependent London Dispersion Correction

dirac_revivals_theory

Matlab scripts for solving the Hartree-Fock equations for simplified TBG model

discretizer

discretizer-1

disorder

A code for generating irreducible site-occupancy configurations